CID 89191

Beta-glutarate malaoxon

Structural Information

Molecular Formula
C13H25O7PS
SMILES
CCC(=O)OCC(COC(=O)CC)SP(=O)(OCC)OCC
InChI
InChI=1S/C13H25O7PS/c1-5-12(14)17-9-11(10-18-13(15)6-2)22-21(16,19-7-3)20-8-4/h11H,5-10H2,1-4H3
InChIKey
DJRSWSMBDPNUHY-UHFFFAOYSA-N
Compound name
(2-diethoxyphosphorylsulfanyl-3-propanoyloxypropyl) propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.10587 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.11315 180.8
[M+Na]+ 379.09509 184.7
[M+NH4]+ 374.13969 204.1
[M+K]+ 395.06903 181.7
[M-H]- 355.09859 175.0
[M+Na-2H]- 377.08054 178.0
[M]+ 356.10532 179.5
[M]- 356.10642 179.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.